【摘要】 外型-1,4-氧桥-环己基-2,3-二羧酸晶体属单斜晶系,空间群为P2₁/n;晶胞参数为:α=5.594（3）A,b=11.178（7）A,c=14.675（11）A,β=91.46（5）°;Ζ=4.从直接法得到结构的初始模型,经块矩阵最小二乘修正后,最后的R值为0.072.在晶体中,分子间的O—H…O氢键将分子连接成层型氢键体系.使用自编的CNDO/2程序,计算得电子的能量、分子的总能量、偶极矩及各原子的电荷密度和净电荷.更多还原

【Abstract】 The crystal of exo-1,4-epoxy-cyclohexyl-2,3-dicarboxylic acid monohydrate (G₈H₁₀O₅·H₂O) belongs to monoclinic system, space group P2₁/n. There are four molecules in an unit cell with parameters a=5.594（3） A, b=11.178（7）A, c=14.675 （11）A, β=91.46（5）°. The three-dimensional intensity data were obtained with a Syntex R3 four-circle diffractometer, and the number of the independent diffractions amounted to 1626. The structure was solved by direct method and refined by block-diagonal least-squares method. The final R is 0.072.In the crystal, there are O-H…O hydrogen bonds between molecules, to form layer hydrogen bond system. We use the CNDO/2 programmes written by ourselves on Nova-Eclipse computer to compute the electron energy, molecular total energy, dipole moment, the charge density and net charge of each atom of the molecule C₈H₁₀O₅.更多还原